logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IFLAB-ZINC04139563

 MMsINC code: MMs02021859
Type: Ionized
Formula: C19H27FN3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)CC)C(NS(=O)(=O)c1ccc(F)cc1)C
InChI:   InChI=1/C19H26FN3O2S2/c1-3-22-10-12-23(13-11-22)19(18-5-4-14-26-18)15(2)21-27(24,25)17-8-6-16(20)7-9-17/h4-9,14-15,19,21H,3,10-13H2,1-2H3/p+1/t15-,19-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=63.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.574 g/mol  logS: -3.66706  SlogP: 1.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160721  Sterimol/B1: 4.44456  Sterimol/B2: 4.95079  Sterimol/B3: 5.28892
  Sterimol/B4: 5.31882  Sterimol/L: 16.5588 
 
 Surface and Volume Properties
  Accessible surface: 611.682  Positive charged surface: 391.681  Negative charged surface: 220.001  Volume: 384.125
  Hydrophobic surface: 479.282  Hydrophilic surface: 132.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02021858
IFLAB-ZINC04139563